NCS Grid Service Ken Meacham, IT Innovation Crystal Grid Workshop, Sept 2004

Overview DesignDesign –objectives –workflow –architecture –implementation DemoDemo ConclusionsConclusions

Objectives NCS Grid Service objectivesNCS Grid Service objectives –to allow remote users to interact with their experiments –to exploit this collaboration to improve NCS efficiency –to be compatible with NCS operational processes Vision at start of 2003Vision at start of 2003 –monitoring of sample status / progress –read-access to experimental software via VNC –audio/video link to a human experimenter Vision and detailed objectives changed during 2003Vision and detailed objectives changed during 2003 –no direct interaction with a human experimenter –write-access to experimental parameters –requires restricted steering interface: no use for VNC / video –automation of x-ray diffractometer S/W (Nonius) –automated structure refinement

Objectives Problems encountered during 2004Problems encountered during 2004 –automation of Nonius S/W not mature enough –automatic structure refinement not reliable –cannot define all possible S/W parameters in steering tool Consequent changes during 2004Consequent changes during 2004 –experiment steering interface put “on ice” –work continues on automation aspects –enhancements to Status Service –addition of Admin User facilities (tracking other samples) –changes to security model (in PHP code) –improved selection of users / projects / samples –downloading of experimental results (uploaded by Admin)

Sample Processing

User Authorisation States

Client Implementation Web-based Client (portal)Web-based Client (portal) –access via browser –no additional client S/W required –restricted (well defined) write access –steering of X-ray experiment –secure connection via HTTPS –certificate-based authentication –no client side firewall problems

Server Implementation Sample Tracking DatabaseSample Tracking Database –samples, users, projects –replacement for old NCS sample database –experiment information –scheduling –status –Java / web (JDBC) interface –NCS use only

Server Implementation Sample Status ServiceSample Status Service –client interface to sample tracking database –secure access to personal sample data only –(Admin User may access other user’s samples) –implemented in PHP (dynamic HTML) Control ServiceControl Service –collaborative access to X-Ray diffractometer –immediate access to raw data (images, unit cell data) –steering of experiment –access rights linked to whose sample is running –implemented in PHP

NCS Grid Service Architecture

NCS Grid Service Demo

Conclusions Core NCS grid services deployedCore NCS grid services deployed –sample tracking database –status / control services What next?What next? –operational roll out of existing NCS Grid Service –testing of systems / procedures (internal staff then selected external NCS clients) –improvements / fixes to current services –background developments by NCS into automation, etc –integration with other Comb-e-Chem services –e.g. results, data, computation services –collaboration with other crystallography services?